(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-(pyridin-4-yl)-decahydroisoquinoline

• ChemBase ID: 679854
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: [C@@]12(CN(c3ccncc3)CC[C@@H]1C[C@H](N1CCOCC1)CC2)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C20H31N3O2/c1-24-16-20-6-2-19(22-10-12-25-13-11-22)14-17(20)5-9-23(15-20)18-3-7-21-8-4-18/h3-4,7-8,17,19H,2,5-6,9-16H2,1H3/t17-,19-,20+/m1/s1
• InChIKey: CGGXHHHJTVBPTP-RLLQIKCJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-(pyridin-4-yl)-decahydroisoquinoline
• IUPAC Traditional name: (4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-(pyridin-4-yl)-octahydroisoquinoline
• Synonyms: (4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-(4-morpholinyl)-2-(4-pyridinyl)decahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8875078
• LogD (pH = 7.4): 0.026952893
• Log P: 1.6352705
• Molar Refractivity: 100.2865 cm^3
• Polarizability: 38.912296 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.18
• LOG S: -1.72
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 4